Install

DCS-Flow Requirements

Linux Installation

Install ASE:

pip install --upgrade --user ase

Install DFTB+:
1. Download Slater-Koster files (parameters files for the DFTB method)
2. Download DFTB+ binaries
3. Extract the file and put it in your home folder
Installing Phonopy

pip install --upgrade --user phonopy

Installing OCLIMAX
1. OCLIMAX uses the DOCKER platform to run the application. Please install it
2. Now download OCLIMAX
```
curl -sL https://sites.google.com/site/ornliceman/getoclimax | bash
oclimax pull
```
Installing DCS-Flow

git clone https://gitlab.com/lucassamir1/DCS-Flow.git

Installing ChIMES

If you want to use the machine learning method called ChIMES, please contact Nir Goldman (goldman14@llnl.gov) in order to receive the following files:
1. DFTB+_ChIMES. This is a version of the DFTB+ package that has an interface to ChIMES. It should substitute the standart DFTB+ package.
2. ChIMES binaries (chimes_lsq, chimes_md, lsq2.py). Put these files inside the git directory DCS-Flow/dcs/.

Set environment variables

Add these lines to your configuration file (.bashrc). The following code uses example paths and must be edited according to your system.

export DFTB_PREFIX=/my_disk/my_name/slako/mio/mio-1-1/ # (path to Slako files)
export ASE_DFTB_COMMAND=/my_disk/my_name/dftbplus-20.1/bin/dftb+ > PREFIX.out # (path to dftb+)
export PATH=/my_disk/my_name/dftbplus-20.1/bin:$PATH (path to dftb+ files)
export PYTHONPATH=/my_disk/my_name/DCS-Flow:$PYTHONPATH #(path to DCS file)
export PATH=/my_disk/my_name/DCS-Flow/dcs:$PATH #(path to file within DCS folder)

Usage

Workflow

The workflow will relax the structure, create supercell displacements, calculate forces, run oclimax. The easiest way to start is through the command line interface

Get the parameters file
```
dcs workflow --get-params
```
Define parameters in the file
Run workflow
```
dcs workflow
```

MacOS Installation

Install ASE:

pip3 install --upgrade --user ase

Install DFTB+:
1. Download Slater-Koster files (parameters files for the DFTB method)
2. Download DFTB+
```
git clone https://github.com/dftbplus/dftbplus.git
cd dftbplus
git submodule update --init --recursive
```
_ Debugging Step: If getting an error related to WITH_OMP, open CMakeLists.txt file and add in the following line of code before if(WITH_OMP):
```
option(WITH_OMP FALSE)
```
1. Build DFTB+ (make sure to use your specific Fortran and C compilers)
```
mkdir build
cd build
FC=gfortran CC=gcc cmake ..
```
If configuration was successful
```
./dftb+
make -j
```
Test it
```
ctest
```
1. Install DFTB+
```
make install
```
Install Phonopy

pip3 install --upgrade --user phonopy

Install OCLIMAX
1. OCLIMAX uses the DOCKER platform to run the application. Please install it
2. Download OCLIMAX
```
curl -sL https://sites.google.com/site/ornliceman/getoclimax | bash
oclimax pull
```
Install DCS-Flow

git clone https://gitlab.com/lucassamir1/DCS-Flow.git

Installing ChIMES

If you want to use the machine learning method called ChIMES, please contact Nir Goldman (goldman14@llnl.gov) in order to receive the following files:
1. DFTB+_ChIMES. This is a version of the DFTB+ package that has an interface to ChIMES. It should substitute the standart DFTB+ package.
2. ChIMES binaries (chimes_lsq, chimes_md, lsq2.py). Put these files inside the git directory DCS-Flow/dcs/.

Set environment variables

Add these lines to your configuration file (~/.bash_profile). The following code uses example paths and must be edited according to your system.

export DFTB_PREFIX=/Users/my_name/slako/mio/mio-1-1/                                #(Path to Slako files)
export ASE_DFTB_COMMAND=/Users/my_name/dftbplus/build/install/bin/dftb+ >PREFIX.out #(Path to dftb+)
export PATH=/Users/my_name/dftbplus/build/install/bin:$PATH                         #(Path to dftb+)
export PYTHONPATH=/Users/my_name/dftbplus/build/install/bin/dftb+:$PYTHONPATH       #(Python path to dftb+)
export PATH=/Users/my_name/DCS-Flow/dcs:$PATH                               #(Path to DCS-Flow file)
export PYTHONPATH=/Users/my_name/DCS-Flow:$PYTHONPATH                        #(Python path to DCS-Flow file)
export PATH=/Users/my_name/.local/bin:$PATH                                         #(Path to ase file)
export PYTHONPATH=/Users/my_name/.local/bin/ase:$PYTHONPATH                         #(Python path to ase file)

Usage

Workflow

The workflow will relax the structure, create supercell displacements, calculate forces, run oclimax. The easiest way to start is through the command line interface

Get the parameters file
```
dcs workflow --get-params
```
Define parameters in the file
Run workflow
```
dcs workflow
```